data_8KP
#
_chem_comp.id 8KP
_chem_comp.name N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C18 H20 N2 O2 S"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2017-02-11
_chem_comp.pdbx_modified_date 2017-11-24
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 328.429
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 8KP
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 5UR5
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.pdbx_backbone_atom_flag
_chem_comp_atom.pdbx_n_terminal_atom_flag
_chem_comp_atom.pdbx_c_terminal_atom_flag
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
8KP CAT C1 C 0 1 N N N N N N -2.921 -8.289 -20.396 5.710 1.354 1.272 CAT 8KP 1
8KP CAS C2 C 0 1 N N N N N N -1.557 -8.963 -20.436 4.497 0.655 1.889 CAS 8KP 2
8KP CAO C3 C 0 1 Y N N N N N -1.696 -10.348 -20.621 3.487 0.359 0.811 CAO 8KP 3
8KP CAK C4 C 0 1 Y N N N N N -1.705 -11.228 -19.524 2.451 1.234 0.577 CAK 8KP 4
8KP CAN C5 C 0 1 Y N N N N N -1.805 -10.852 -21.919 3.604 -0.804 0.043 CAN 8KP 5
8KP CAQ C6 C 0 1 N N N N N N -1.788 -9.940 -23.055 4.683 -1.715 0.279 CAQ 8KP 6
8KP NAR N1 N 0 1 N N N N N N -1.779 -9.196 -23.978 5.540 -2.437 0.467 NAR 8KP 7
8KP CAM C7 C 0 1 Y N N N N N -1.922 -12.228 -22.122 2.664 -1.076 -0.956 CAM 8KP 8
8KP CAP C8 C 0 1 N N N N N N -2.034 -12.753 -23.420 2.786 -2.328 -1.786 CAP 8KP 9
8KP CAL C9 C 0 1 Y N N N N N -1.930 -13.091 -21.027 1.627 -0.198 -1.180 CAL 8KP 10
8KP CAJ C10 C 0 1 Y N N N N N -1.820 -12.611 -19.719 1.517 0.961 -0.418 CAJ 8KP 11
8KP NAI N2 N 0 1 N N N N N N -1.851 -13.526 -18.721 0.468 1.845 -0.648 NAI 8KP 12
8KP SAH S1 S 0 1 N N N N N N -0.982 -13.362 -17.273 -1.072 1.270 -0.845 SAH 8KP 13
8KP OAU O1 O 0 1 N N N N N N -1.123 -11.960 -16.706 -1.854 2.433 -1.080 OAU 8KP 14
8KP OAV O2 O 0 1 N N N N N N -1.507 -14.394 -16.271 -0.945 0.261 -1.838 OAV 8KP 15
8KP CAG C11 C 0 1 N N N N N N 0.798 -13.703 -17.585 -1.491 0.535 0.759 CAG 8KP 16
8KP CAE C12 C 0 1 Y N N N N N 1.327 -12.779 -18.500 -2.887 -0.031 0.705 CAE 8KP 17
8KP CAD C13 C 0 1 Y N N N N N 1.337 -13.055 -19.869 -3.967 0.763 1.041 CAD 8KP 18
8KP CAC C14 C 0 1 Y N N N N N 1.865 -12.129 -20.771 -5.248 0.246 0.985 CAC 8KP 19
8KP CAB C15 C 0 1 Y N N N N N 2.402 -10.928 -20.300 -5.448 -1.064 0.594 CAB 8KP 20
8KP CAW C16 C 0 1 N N N N N N 2.941 -9.981 -21.179 -6.845 -1.628 0.533 CAW 8KP 21
8KP CAA C17 C 0 1 Y N N N N N 2.399 -10.662 -18.941 -4.368 -1.858 0.256 CAA 8KP 22
8KP CAF C18 C 0 1 Y N N N N N 1.869 -11.583 -18.039 -3.087 -1.341 0.312 CAF 8KP 23
8KP H1 H1 H 0 1 N N N N N N -2.791 -7.206 -20.251 6.441 1.569 2.052 H1 8KP 24
8KP H2 H2 H 0 1 N N N N N N -3.448 -8.471 -21.344 6.161 0.705 0.521 H2 8KP 25
8KP H3 H3 H 0 1 N N N N N N -3.510 -8.703 -19.564 5.394 2.286 0.804 H3 8KP 26
8KP H4 H4 H 0 1 N N N N N N -1.033 -8.776 -19.487 4.814 -0.277 2.357 H4 8KP 27
8KP H5 H5 H 0 1 N N N N N N -0.971 -8.544 -21.267 4.047 1.305 2.640 H5 8KP 28
8KP H6 H6 H 0 1 N N N N N N -1.622 -10.834 -18.522 2.362 2.134 1.167 H6 8KP 29
8KP H7 H7 H 0 1 N N N N N N -1.031 -12.970 -23.816 2.238 -3.138 -1.304 H7 8KP 30
8KP H8 H8 H 0 1 N N N N N N -2.625 -13.680 -23.391 2.372 -2.148 -2.778 H8 8KP 31
8KP H9 H9 H 0 1 N N N N N N -2.534 -12.020 -24.070 3.837 -2.603 -1.875 H9 8KP 32
8KP H10 H10 H 0 1 N N N N N N -2.023 -14.154 -21.193 0.901 -0.407 -1.952 H10 8KP 33
8KP H11 H11 H 0 1 N N N N N N -2.812 -13.608 -18.455 0.638 2.799 -0.692 H11 8KP 34
8KP H12 H12 H 0 1 N N N N N N 0.905 -14.718 -17.994 -0.784 -0.263 0.989 H12 8KP 35
8KP H13 H13 H 0 1 N N N N N N 1.351 -13.630 -16.637 -1.439 1.300 1.534 H13 8KP 36
8KP H14 H14 H 0 1 N N N N N N 0.934 -13.989 -20.232 -3.811 1.787 1.347 H14 8KP 37
8KP H15 H15 H 0 1 N N N N N N 1.858 -12.341 -21.830 -6.093 0.866 1.249 H15 8KP 38
8KP H16 H16 H 0 1 N N N N N N 2.152 -9.284 -21.497 -7.262 -1.459 -0.459 H16 8KP 39
8KP H17 H17 H 0 1 N N N N N N 3.740 -9.422 -20.670 -6.814 -2.698 0.737 H17 8KP 40
8KP H18 H18 H 0 1 N N N N N N 3.355 -10.493 -22.060 -7.468 -1.134 1.278 H18 8KP 41
8KP H19 H19 H 0 1 N N N N N N 2.811 -9.733 -18.577 -4.524 -2.881 -0.051 H19 8KP 42
8KP H20 H20 H 0 1 N N N N N N 1.879 -11.368 -16.981 -2.243 -1.960 0.046 H20 8KP 43
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
8KP NAR CAQ TRIP N N 1
8KP CAP CAM SING N N 2
8KP CAQ CAN SING N N 3
8KP CAM CAN DOUB Y N 4
8KP CAM CAL SING Y N 5
8KP CAN CAO SING Y N 6
8KP CAW CAB SING N N 7
8KP CAL CAJ DOUB Y N 8
8KP CAC CAB DOUB Y N 9
8KP CAC CAD SING Y N 10
8KP CAO CAS SING N N 11
8KP CAO CAK DOUB Y N 12
8KP CAS CAT SING N N 13
8KP CAB CAA SING Y N 14
8KP CAD CAE DOUB Y N 15
8KP CAJ CAK SING Y N 16
8KP CAJ NAI SING N N 17
8KP CAA CAF DOUB Y N 18
8KP NAI SAH SING N N 19
8KP CAE CAF SING Y N 20
8KP CAE CAG SING N N 21
8KP CAG SAH SING N N 22
8KP SAH OAU DOUB N N 23
8KP SAH OAV DOUB N N 24
8KP CAT H1 SING N N 25
8KP CAT H2 SING N N 26
8KP CAT H3 SING N N 27
8KP CAS H4 SING N N 28
8KP CAS H5 SING N N 29
8KP CAK H6 SING N N 30
8KP CAP H7 SING N N 31
8KP CAP H8 SING N N 32
8KP CAP H9 SING N N 33
8KP CAL H10 SING N N 34
8KP NAI H11 SING N N 35
8KP CAG H12 SING N N 36
8KP CAG H13 SING N N 37
8KP CAD H14 SING N N 38
8KP CAC H15 SING N N 39
8KP CAW H16 SING N N 40
8KP CAW H17 SING N N 41
8KP CAW H18 SING N N 42
8KP CAA H19 SING N N 43
8KP CAF H20 SING N N 44
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
8KP SMILES ACDLabs 12.01 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C"
8KP InChI InChI 1.03 InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3
8KP InChIKey InChI 1.03 JJJGFSNVNAZOCI-UHFFFAOYSA-N
8KP SMILES_CANONICAL CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N"
8KP SMILES CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N"
8KP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C"
8KP SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C"
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
8KP "SYSTEMATIC NAME" ACDLabs 12.01 N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
8KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ~{N}-(4-cyano-3-ethyl-5-methyl-phenyl)-1-(4-methylphenyl)methanesulfonamide
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8KP 'Create component' 2017-02-11 RCSB
8KP 'Initial release' 2017-11-29 RCSB
#
loop_
_software.name
_software.version
_software.description
rdkit 2023.09.6 'Core functionality.'
pdbeccdutils 0.8.6 'Wrapper to provide 2D templates and molecular fragments.'
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id
_pdbe_chem_comp_atom_depiction.atom_id
_pdbe_chem_comp_atom_depiction.element
_pdbe_chem_comp_atom_depiction.model_Cartn_x
_pdbe_chem_comp_atom_depiction.model_Cartn_y
_pdbe_chem_comp_atom_depiction.pdbx_ordinal
8KP CAT C 3.000 -3.750 1
8KP CAS C 4.299 -4.500 2
8KP CAO C 5.598 -3.750 3
8KP CAK C 5.598 -2.250 4
8KP CAN C 6.897 -4.500 5
8KP CAQ C 6.897 -6.000 6
8KP NAR N 6.897 -7.500 7
8KP CAM C 8.196 -3.750 8
8KP CAP C 9.495 -4.500 9
8KP CAL C 8.196 -2.250 10
8KP CAJ C 6.897 -1.500 11
8KP NAI N 6.897 0.000 12
8KP SAH S 8.196 0.750 13
8KP OAU O 7.446 2.049 14
8KP OAV O 8.946 -0.549 15
8KP CAG C 9.495 1.500 16
8KP CAE C 9.495 3.000 17
8KP CAD C 10.794 3.750 18
8KP CAC C 10.794 5.250 19
8KP CAB C 9.495 6.000 20
8KP CAW C 9.495 7.500 21
8KP CAA C 8.196 5.250 22
8KP CAF C 8.196 3.750 23
#
loop_
_pdbe_chem_comp_bond_depiction.comp_id
_pdbe_chem_comp_bond_depiction.atom_id_1
_pdbe_chem_comp_bond_depiction.atom_id_2
_pdbe_chem_comp_bond_depiction.value_order
_pdbe_chem_comp_bond_depiction.bond_dir
_pdbe_chem_comp_bond_depiction.pdbx_ordinal
8KP NAR CAQ TRIPLE NONE 1
8KP CAP CAM SINGLE NONE 2
8KP CAQ CAN SINGLE NONE 3
8KP CAM CAN SINGLE NONE 4
8KP CAM CAL DOUBLE NONE 5
8KP CAN CAO DOUBLE NONE 6
8KP CAW CAB SINGLE NONE 7
8KP CAL CAJ SINGLE NONE 8
8KP CAC CAB SINGLE NONE 9
8KP CAC CAD DOUBLE NONE 10
8KP CAO CAS SINGLE NONE 11
8KP CAO CAK SINGLE NONE 12
8KP CAS CAT SINGLE NONE 13
8KP CAB CAA DOUBLE NONE 14
8KP CAD CAE SINGLE NONE 15
8KP CAJ CAK DOUBLE NONE 16
8KP CAJ NAI SINGLE NONE 17
8KP CAA CAF SINGLE NONE 18
8KP NAI SAH SINGLE NONE 19
8KP CAE CAF DOUBLE NONE 20
8KP CAE CAG SINGLE NONE 21
8KP CAG SAH SINGLE NONE 22
8KP SAH OAU DOUBLE NONE 23
8KP SAH OAV DOUBLE NONE 24
#
loop_
_pdbe_chem_comp_substructure.comp_id
_pdbe_chem_comp_substructure.substructure_name
_pdbe_chem_comp_substructure.id
_pdbe_chem_comp_substructure.substructure_type
_pdbe_chem_comp_substructure.substructure_smiles
_pdbe_chem_comp_substructure.substructure_inchis
_pdbe_chem_comp_substructure.substructure_inchikeys
8KP MurckoScaffold S1 scaffold O=S(=O)(Cc1ccccc1)Nc1ccccc1 InChI=1S/C13H13NO2S/c15-17(16,11-12-7-3-1-4-8-12)14-13-9-5-2-6-10-13/h1-10,14H,11H2 AUNYWGYRPIHMLM-UHFFFAOYSA-N
8KP phenyl F1 fragment c1ccccc1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N
8KP Z133621020 F2 fragment CNS(=O)(=O)Cc1ccccc1 InChI=1S/C8H11NO2S/c1-9-12(10,11)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 NYLBABUQWKLNCW-UHFFFAOYSA-N
#
loop_
_pdbe_chem_comp_substructure_mapping.comp_id
_pdbe_chem_comp_substructure_mapping.atom_id
_pdbe_chem_comp_substructure_mapping.substructure_id
_pdbe_chem_comp_substructure_mapping.substructure_ordinal
8KP CAO S1 1
8KP CAK S1 1
8KP CAN S1 1
8KP CAM S1 1
8KP CAL S1 1
8KP CAJ S1 1
8KP NAI S1 1
8KP SAH S1 1
8KP OAU S1 1
8KP OAV S1 1
8KP CAG S1 1
8KP CAE S1 1
8KP CAD S1 1
8KP CAC S1 1
8KP CAB S1 1
8KP CAA S1 1
8KP CAF S1 1
8KP CAO F1 1
8KP CAN F1 1
8KP CAM F1 1
8KP CAL F1 1
8KP CAJ F1 1
8KP CAK F1 1
8KP CAE F1 2
8KP CAD F1 2
8KP CAC F1 2
8KP CAB F1 2
8KP CAA F1 2
8KP CAF F1 2
8KP CAJ F2 1
8KP NAI F2 1
8KP SAH F2 1
8KP OAU F2 1
8KP OAV F2 1
8KP CAG F2 1
8KP CAE F2 1
8KP CAD F2 1
8KP CAC F2 1
8KP CAB F2 1
8KP CAA F2 1
8KP CAF F2 1
#
_pdbe_chem_comp_rdkit_properties.comp_id 8KP
_pdbe_chem_comp_rdkit_properties.exactmw 328.125
_pdbe_chem_comp_rdkit_properties.amw 328.437
_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4
_pdbe_chem_comp_rdkit_properties.lipinskiHBD 1
_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 8
_pdbe_chem_comp_rdkit_properties.NumHBD 1
_pdbe_chem_comp_rdkit_properties.NumHBA 3
_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 23
_pdbe_chem_comp_rdkit_properties.NumAtoms 43
_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5
_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0
_pdbe_chem_comp_rdkit_properties.FractionCSP3 0.278
_pdbe_chem_comp_rdkit_properties.NumRings 2
_pdbe_chem_comp_rdkit_properties.NumAromaticRings 2
_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0
_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0
_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0
_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0
_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0
_pdbe_chem_comp_rdkit_properties.labuteASA 165.539
_pdbe_chem_comp_rdkit_properties.tpsa 69.960
_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.025
_pdbe_chem_comp_rdkit_properties.CrippenMR 90.544
_pdbe_chem_comp_rdkit_properties.chi0v 11.936
_pdbe_chem_comp_rdkit_properties.chi1v 7.107
_pdbe_chem_comp_rdkit_properties.chi2v 3.176
_pdbe_chem_comp_rdkit_properties.chi3v 3.176
_pdbe_chem_comp_rdkit_properties.chi4v 2.142
_pdbe_chem_comp_rdkit_properties.chi0n 31.119
_pdbe_chem_comp_rdkit_properties.chi1n 15.614
_pdbe_chem_comp_rdkit_properties.chi2n 2.291
_pdbe_chem_comp_rdkit_properties.chi3n 2.291
_pdbe_chem_comp_rdkit_properties.chi4n 1.405
_pdbe_chem_comp_rdkit_properties.hallKierAlpha -2.320
_pdbe_chem_comp_rdkit_properties.kappa1 4.610
_pdbe_chem_comp_rdkit_properties.kappa2 6.842
_pdbe_chem_comp_rdkit_properties.kappa3 4.333
_pdbe_chem_comp_rdkit_properties.Phi 1.372
#
loop_
_pdbe_chem_comp_external_mappings.comp_id
_pdbe_chem_comp_external_mappings.source
_pdbe_chem_comp_external_mappings.resource
_pdbe_chem_comp_external_mappings.resource_id
8KP UniChem SureChEMBL SCHEMBL20186960
8KP UniChem PubChem 131801431
#
loop_
_pdbe_chem_comp_rdkit_conformer.comp_id
_pdbe_chem_comp_rdkit_conformer.atom_id
_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit
_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit
_pdbe_chem_comp_rdkit_conformer.rdkit_method
_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal
8KP CAT -2.761 -1.065 -2.424 ETKDGv3 1
8KP CAS -3.279 0.130 -1.630 ETKDGv3 2
8KP CAO -2.304 0.514 -0.538 ETKDGv3 3
8KP CAK -1.231 1.481 -0.874 ETKDGv3 4
8KP CAN -2.332 -0.045 0.697 ETKDGv3 5
8KP CAQ -3.320 -1.044 1.042 ETKDGv3 6
8KP NAR -4.110 -1.844 1.318 ETKDGv3 7
8KP CAM -1.325 0.364 1.720 ETKDGv3 8
8KP CAP -1.342 -0.249 3.095 ETKDGv3 9
8KP CAL -0.384 1.267 1.399 ETKDGv3 10
8KP CAJ -0.311 1.832 0.037 ETKDGv3 11
8KP NAI 0.780 2.700 -0.300 ETKDGv3 12
8KP SAH 1.596 2.629 -1.832 ETKDGv3 13
8KP OAU 0.770 3.327 -2.876 ETKDGv3 14
8KP OAV 2.915 3.337 -1.707 ETKDGv3 15
8KP CAG 1.907 0.934 -2.332 ETKDGv3 16
8KP CAE 2.016 0.020 -1.140 ETKDGv3 17
8KP CAD 3.089 0.233 -0.138 ETKDGv3 18
8KP CAC 3.136 -0.515 0.971 ETKDGv3 19
8KP CAB 2.122 -1.570 1.205 ETKDGv3 20
8KP CAW 2.187 -2.414 2.443 ETKDGv3 21
8KP CAA 1.183 -1.801 0.273 ETKDGv3 22
8KP CAF 1.126 -0.971 -0.947 ETKDGv3 23
8KP H1 -3.503 -1.345 -3.201 ETKDGv3 24
8KP H2 -1.804 -0.806 -2.926 ETKDGv3 25
8KP H3 -2.600 -1.937 -1.755 ETKDGv3 26
8KP H4 -3.423 0.987 -2.323 ETKDGv3 27
8KP H5 -4.279 -0.106 -1.209 ETKDGv3 28
8KP H6 -1.189 1.889 -1.875 ETKDGv3 29
8KP H7 -2.325 -0.063 3.575 ETKDGv3 30
8KP H8 -1.179 -1.345 3.014 ETKDGv3 31
8KP H9 -0.550 0.172 3.751 ETKDGv3 32
8KP H10 0.365 1.562 2.125 ETKDGv3 33
8KP H11 1.275 3.197 0.474 ETKDGv3 34
8KP H12 1.087 0.612 -3.011 ETKDGv3 35
8KP H13 2.854 0.895 -2.910 ETKDGv3 36
8KP H14 3.832 1.005 -0.295 ETKDGv3 37
8KP H15 3.920 -0.344 1.699 ETKDGv3 38
8KP H16 1.165 -2.643 2.813 ETKDGv3 39
8KP H17 2.734 -1.882 3.250 ETKDGv3 40
8KP H18 2.715 -3.364 2.215 ETKDGv3 41
8KP H19 0.445 -2.582 0.412 ETKDGv3 42
8KP H20 0.332 -1.151 -1.660 ETKDGv3 43
#